(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]diazinane-3-carboxamide

C24H38N8O4 — CID 155554205

About (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]diazinane-3-carboxamide

(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]diazinane-3-carboxamide (PubChem CID 155554205) has the molecular formula C24H38N8O4 and a molecular weight of 502.62 g/mol. Its IUPAC name is (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]diazinane-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]diazinane-3-carboxamide
• PubChem CID: 155554205
• Molecular Formula: C24H38N8O4
• Molecular Weight: 502.62 g/mol
• Exact Mass: 502.30
• IUPAC Name: (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]diazinane-3-carboxamide
• SMILES: CN1CCN(c2cc(NC(=O)[C@@H]3CCCNN3C(=O)[C@H](CC3CCCC3)CN(O)C=O)ncn2)CC1
• InChI: InChI=1S/C24H38N8O4/c1-29-9-11-30(12-10-29)22-14-21(25-16-26-22)28-23(34)20-7-4-8-27-32(20)24(35)19(15-31(36)17-33)13-18-5-2-3-6-18/h14,16-20,27,36H,2-13,15H2,1H3,(H,25,26,28,34)/t19-,20+/m1/s1
• InChIKey: KHHRUCJZXIMUHI-UXHICEINSA-N
• XLogP: 0.71
• TPSA: 134.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.62
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]diazinane-3-carboxamide?

The IUPAC name of (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]diazinane-3-carboxamide (CID 155554205) is (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]diazinane-3-carboxamide.

What is the SMILES notation for (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]diazinane-3-carboxamide?

The canonical SMILES for (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]diazinane-3-carboxamide is CN1CCN(c2cc(NC(=O)[C@@H]3CCCNN3C(=O)[C@H](CC3CCCC3)CN(O)C=O)ncn2)CC1.

What is the InChIKey of (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]diazinane-3-carboxamide?

The InChIKey is KHHRUCJZXIMUHI-UXHICEINSA-N. The full InChI is InChI=1S/C24H38N8O4/c1-29-9-11-30(12-10-29)22-14-21(25-16-26-22)28-23(34)20-7-4-8-27-32(20)24(35)19(15-31(36)17-33)13-18-5-2-3-6-18/h14,16-20,27,36H,2-13,15H2,1H3,(H,25,26,28,34)/t19-,20+/m1/s1.

What are the key properties of (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]diazinane-3-carboxamide?

(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]diazinane-3-carboxamide has a molecular weight of 502.62 g/mol, XLogP of 0.71, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]diazinane-3-carboxamide is sourced from PubChem (CID 155554205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).